(3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C27H23FN6O6 — CID 98372706

About (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98372706) has the molecular formula C27H23FN6O6 and a molecular weight of 546.52 g/mol. Its IUPAC name is (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98372706
• Molecular Formula: C27H23FN6O6
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.17
• IUPAC Name: (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)[C@H](c3ccco3)C2)cc1OC
• InChI: InChI=1S/C27H23FN6O6/c1-38-21-9-8-15(11-22(21)39-2)18-13-19(20-7-4-10-40-20)34(30-18)23(35)14-32-25-24(29-31-32)26(36)33(27(25)37)17-6-3-5-16(28)12-17/h3-12,19,24-25H,13-14H2,1-2H3/t19-,24-,25+/m0/s1
• InChIKey: JAKGSZFHAWFAGP-PNTFMKQHSA-N
• XLogP: 3.11
• TPSA: 129.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98372706) is (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc(C2=NN(C(=O)CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@@H]43)[C@H](c3ccco3)C2)cc1OC.

What is the InChIKey of (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is JAKGSZFHAWFAGP-PNTFMKQHSA-N. The full InChI is InChI=1S/C27H23FN6O6/c1-38-21-9-8-15(11-22(21)39-2)18-13-19(20-7-4-10-40-20)34(30-18)23(35)14-32-25-24(29-31-32)26(36)33(27(25)37)17-6-3-5-16(28)12-17/h3-12,19,24-25H,13-14H2,1-2H3/t19-,24-,25+/m0/s1.

What are the key properties of (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 546.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-3-[2-[(3S)-5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98372706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).